4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid

C15H24N4O3 — CID 122062510

IUPAC4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1nccc(NC2CCCOC2)n1)C(=O)O
InChIInChI=1S/C15H24N4O3/c1-10(2)8-12(14(20)21)18-15-16-6-5-13(19-15)17-11-4-3-7-22-9-11/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyULWARQHBPBHOQU-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.98
Rot. Bonds7

About 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid

4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid (PubChem CID 122062510) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
PubChem CID122062510
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
SMILESCC(C)CC(Nc1nccc(NC2CCCOC2)n1)C(=O)O
InChIInChI=1S/C15H24N4O3/c1-10(2)8-12(14(20)21)18-15-16-6-5-13(19-15)17-11-4-3-7-22-9-11/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyULWARQHBPBHOQU-UHFFFAOYSA-N
XLogP1.98
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid (CID 122062510) is 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid is CC(C)CC(Nc1nccc(NC2CCCOC2)n1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid?
The InChIKey is ULWARQHBPBHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10(2)8-12(14(20)21)18-15-16-6-5-13(19-15)17-11-4-3-7-22-9-11/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid?
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122062510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).